Information card for entry 7154961

Structure parameters

• Formula: C61.5 H59.5 Cl1.5 Cu N8
• Calculated formula: C61.5 H59.5 Cl1.5 Cu N8
• Title of publication: Extending the corrole ring conjugation: preparation of β,β'-fused 2,3-[1',2'-b]pyrazinocorroles.
• Authors of publication: Berionni Berna, Beatrice; Nardis, Sara; Mandoj, Federica; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2891 - 2897
• a: 21.9885 ± 0.0017 Å
• b: 23.74 ± 0.002 Å
• c: 23.7797 ± 0.0018 Å
• α: 105.241 ± 0.005°
• β: 95.294 ± 0.005°
• γ: 106.089 ± 0.005°
• Cell volume: 11323.5 ± 1.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1604
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.3105
• Weighted residual factors for all reflections included in the refinement: 0.3412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No